Molecule

ID:25677

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₃
Molecular Mass
216.23258
Exact Mass
216.07864424
Charge
0
InChI
InChI=1S/C13H12O3/c1-9(13(14)15)16-12-8-4-6-10-5-2-3-7-11(10)12/h2-9H,1H3,(H,14,15)
InChIKey
KTAVXDDWEGVLRN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1cccc2c1cccc2)C
Isomeric Smiles
c1(OC(C(=O)O)C)c2c(ccc1)cccc2
Calculated Properties
JChem
Acid pKa
4.0742116
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4134232
LogD (pH = 7.4)
-0.26317155
Log P
2.8517988
Molar Refractivity
59.5499
Polarizability
24.548641
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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